1,4,8,11-tetraazatricyclo[9.3.1.14,8]hexadecane

• ChemBase ID: 296281
• Molecular Formular: C12H24N4
• Molecular Mass: 224.34576
• Monoisotopic Mass: 224.20009679
• SMILES: C1CN2CCN3CCCN(C3)CCN(C1)C2
• Canonical SMILES: C1CN2CCN3CCCN(CCN(C1)C2)C3
• InChI: InChI=1S/C12H24N4/c1-3-13-7-9-15-5-2-6-16(12-15)10-8-14(4-1)11-13/h1-12H2
• InChIKey: ZJCWEHQOOSNWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,8,11-tetraazatricyclo[9.3.1.1^4,^8]hexadecane
• IUPAC Traditional name: 1,4,8,11-tetraazatricyclo[9.3.1.1^4,^8]hexadecane
• Synonyms: Formaldehyde-cyclam; Cyclam formaldehyde derivative; 1,4,8,11-Tetraazatricyclo[9.3.1.1(4,8)]hexadecane; 1,4,8,11-四氮环[9.3.1.1(4,8)]十六烷

Database IDs

• CAS Number: 75920-10-4
• MDL Number: MFCD09953472
• PubChem SID: 180681812
• PubChem CID: 337907

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.4993434
• LogD (pH = 7.4): -1.0839952
• Log P: 0.07164957
• Molar Refractivity: 67.4882 cm^3
• Polarizability: 26.763561 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A